• Formula : ScCr2Ag(H2O5)2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.586
    b = 6.054
    c = 7.432
    α = 110.74
    β = 90.21
    γ = 117.34
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 114
  • Band gap = 0.0 eV
    Direct Gap = 0.073 eV
    Metallicity = 0.345
    Topological Z2 indices ν = (1;100)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 156676

Band structure with spin-orbit coupling